GENERAL INFO

Title: 000273274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H8Br2Cl2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1786.72796060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0025 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8859 -188.5613 -150.9941 -6.9995 -0.0009 0.0129

JOB |

Energies

Energy Value Units
SCF Done: -1786.72796055 Eh
Zero-point correction 0.201176 Eh
Thermal correction to Energy 0.221394 Eh
Thermal correction to Enthalpy 0.222339 Eh
Thermal correction to Gibbs Free Energy 0.147581 Eh
Sum of electronic and zero-point Energies -1786.526785 Eh
Sum of electronic and thermal Energies -1786.506566 Eh
Sum of electronic and thermal Enthalpies -1786.505622 Eh
Sum of electronic and thermal Free Energies -1786.580380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0025 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8645 -188.5827 -150.9941 -6.9953 -0.0017 -0.0008

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